3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 736385
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H15N5O2/c1-10-3-2-4-14-17-7-11(16(23)21(10)14)15(22)20-6-5-12-13(8-20)19-9-18-12/h2-4,7,9H,5-6,8H2,1H3,(H,18,19)
• InChIKey: OLSHOEVDZPSMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 6-methyl-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1447233
• LogD (pH = 7.4): -0.6302078
• Log P: -0.61354524
• 摩尔折射率: 86.7808 cm^3
• 极化性: 31.346455 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.31
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 1